(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol

C12H16ClFN2O3S — CID 126840748

IUPAC(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(S(=O)(=O)c2cc(F)cc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C12H16ClFN2O3S/c1-15(2)11-6-16(7-12(11)17)20(18,19)10-4-8(13)3-9(14)5-10/h3-5,11-12,17H,6-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyMDQPCCBAXYKKKC-RYUDHWBXSA-N
MW322.79 g/mol
LogP0.77
Rot. Bonds3

About (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol

(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol (PubChem CID 126840748) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
PubChem CID126840748
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(S(=O)(=O)c2cc(F)cc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C12H16ClFN2O3S/c1-15(2)11-6-16(7-12(11)17)20(18,19)10-4-8(13)3-9(14)5-10/h3-5,11-12,17H,6-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyMDQPCCBAXYKKKC-RYUDHWBXSA-N
XLogP0.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol (CID 126840748) is (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol is CN(C)[C@H]1CN(S(=O)(=O)c2cc(F)cc(Cl)c2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
The InChIKey is MDQPCCBAXYKKKC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-15(2)11-6-16(7-12(11)17)20(18,19)10-4-8(13)3-9(14)5-10/h3-5,11-12,17H,6-7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol?
(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol has a molecular weight of 322.79 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol is sourced from PubChem (CID 126840748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).